# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 20:08:44 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 9-[[1-[(1~{S},5~{R})-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methyl]carbazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N@@+]1(CCc2ccccc2)[C@H]3CC[C@@H]1C[C@H](C3)n4cc(Cn5c6ccccc6c7ccccc57)nn4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 74S  74S  9-[[1-[(1~{S},5~{R})-8-methyl-8-(2-phenylethyl)-8-azoniabicyclo[3.2.1]octan-3-yl]-1,2,3-triazol-4-yl]methyl]carbazole  ligand  70  36  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_74S
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 74S  C10  C  CH2   0  -0.314   4.0508  -0.2248  -0.7022
 74S  C13  C  CR16  0  -0.309   3.4924   2.6938   0.5551
 74S  C15  C  CR16  0  -0.266   3.6725   4.7254  -0.7193
 74S  C17  C  CR16  0  -0.303   5.1353   2.8715  -1.1829
 74S  C21  C  CR5   0   0.169  -1.3127  -0.0840   1.2801
 74S  C22  C  CR15  0  -0.090  -0.0896  -0.2119   0.6779
 74S  C26  C  CR56  0   0.062  -4.8342   0.6108  -1.2250
 74S  C28  C  CR56  0   0.356  -4.6227   0.3582   1.0342
 74S  C32  C  CR16  0  -0.370  -5.1873   0.6805  -2.5699
 74S  C31  C  CR16  0  -0.271  -4.2497   1.1271  -3.4859
 74S  C30  C  CR16  0  -0.270  -2.9670   1.5006  -3.0683
 74S  C29  C  CR16  0  -0.316  -2.5927   1.4413  -1.7358
 74S  C25  C  CR56  0   0.359  -3.5417   0.9981  -0.8192
 74S  C27  C  CR56  0   0.064  -5.5299   0.2010  -0.0326
 74S  C33  C  CR16  0  -0.372  -6.8141  -0.2785   0.2137
 74S  C34  C  CR16  0  -0.270  -7.1718  -0.5960   1.5125
 74S  C35  C  CR16  0  -0.273  -6.2568  -0.4409   2.5608
 74S  C36  C  CR16  0  -0.313  -4.9740   0.0319   2.3411
 74S  N24  N  NR5   0  -0.621  -3.4386   0.8611   0.5451
 74S  C23  C  CH2   0  -0.439  -2.2372   1.0859   1.3103
 74S  N20  N  N     0  -0.295  -1.6077  -1.2631   1.8703
 74S  N19  N  N     0  -0.087  -0.6462  -2.0911   1.6659
 74S  N18  N  NR5   0  -0.272   0.2789  -1.4781   0.9460
 74S  C07  C  CR16  0  -0.075   1.5242  -2.1509   0.6327
 74S  C08  C  C     0  -0.487   2.6687  -1.5897   1.4849
 74S  C06  C  C     0  -0.511   1.8249  -2.1093  -0.8692
 74S  C04  C  C     0  -0.113   3.2484  -2.5748  -1.1491
 74S  C03  C  CH2   0  -0.511   3.5125  -3.9479  -0.5202
 74S  C02  C  CH2   0  -0.495   4.0244  -3.6420   0.9032
 74S  C01  C  C     0  -0.136   4.0143  -2.1138   1.0089
 74S  N05  N  N     1  -0.402   4.2527  -1.6855  -0.4279
 74S  C72  C  CH3   0  -0.566   5.6399  -2.0370  -0.8531
 74S  C11  C  CH2   0  -0.572   4.9632   0.7055   0.0889
 74S  C12  C  CR6   0   0.135   4.5331   2.1241  -0.1752
 74S  C14  C  CR16  0  -0.236   3.0633   3.9859   0.2866
 74S  C16  C  CR16  0  -0.238   4.7100   4.1656  -1.4529
 74S  H1   H  HCH2  0   0.324   4.1924  -0.0904  -1.7749
 74S  H2   H  HCH2  0   0.280   3.0200   0.0335  -0.4880
 74S  H3   H  HCR6  0   0.253   3.0196   2.1276   1.3504
 74S  H4   H  HCR6  0   0.259   3.3425   5.7347  -0.9274
 74S  H5   H  HCR6  0   0.254   5.9467   2.4408  -1.7581
 74S  H6   H  HCR5  0   0.314   0.5036   0.4795   0.1025
 74S  H8   H  HCR6  0   0.252  -4.5062   1.1855  -4.5354
 74S  H9   H  HCR6  0   0.256  -2.2481   1.8422  -3.8019
 74S  H10  H  HCR6  0   0.259  -1.5955   1.7328  -1.4329
 74S  H11  H  HCR6  0   0.247  -7.5208  -0.4018  -0.5978
 74S  H12  H  HCR6  0   0.252  -8.1643  -0.9712   1.7235
 74S  H13  H  HCR6  0   0.256  -6.5562  -0.7006   3.5679
 74S  H14  H  HCR6  0   0.262  -4.2762   0.1313   3.1619
 74S  H15  H  HCH2  0   0.301  -2.5204   1.3193   2.3368
 74S  H16  H  HCH2  0   0.294  -1.7318   1.9730   0.9270
 74S  H17  H  HCR6  0   0.310   1.3566  -3.1892   0.9212
 74S  H18  H  H     0   0.268   2.6556  -0.4980   1.5091
 74S  H19  H  H     0   0.316   2.5409  -1.9090   2.5200
 74S  H20  H  H     0   0.318   1.1563  -2.7944  -1.3918
 74S  H21  H  H     0   0.285   1.6350  -1.1261  -1.3000
 74S  H22  H  H     0   0.329   3.4602  -2.5326  -2.2169
 74S  H23  H  HCH2  0   0.295   2.5973  -4.5383  -0.5127
 74S  H24  H  HCH2  0   0.293   3.3899  -4.0745   1.6756
 74S  H25  H  HCH2  0   0.295   5.0262  -4.0369   1.0633
 74S  H26  H  H     0   0.328   4.8186  -1.7233   1.6300
 74S  H27  H  HCH3  0   0.301   6.3536  -1.5508  -0.1959
 74S  H28  H  HCH3  0   0.311   5.8030  -3.1068  -0.8122
 74S  H29  H  HCH3  0   0.301   5.7871  -1.6963  -1.8743
 74S  H30  H  HCH2  0   0.281   4.8960   0.4925   1.1583
 74S  H31  H  HCH2  0   0.291   6.0062   0.5766  -0.1995
 74S  H32  H  HCR6  0   0.260   2.2571   4.4169   0.8660
 74S  H33  H  HCR6  0   0.259   5.1916   4.7379  -2.2349
 74S  H34  H  HCH2  0   0.295   4.2396  -4.5156  -1.0977
 74S  H7   H  HCR6  0   0.248  -6.1777   0.3862  -2.8947

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 74S  C10  N05  single    1.500  0.020  1.500
 74S  C10  C11  single    1.524  0.020  1.524
 74S  C13  C12  aromatic  1.393  0.020  1.393
 74S  C13  C14  aromatic  1.388  0.020  1.388
 74S  C15  C14  aromatic  1.389  0.020  1.389
 74S  C15  C16  aromatic  1.388  0.020  1.388
 74S  C17  C12  aromatic  1.392  0.020  1.392
 74S  C17  C16  aromatic  1.389  0.020  1.389
 74S  C21  C22  aromatic  1.369  0.020  1.369
 74S  C21  C23  single    1.491  0.020  1.491
 74S  C21  N20  aromatic  1.351  0.020  1.351
 74S  C22  N18  aromatic  1.346  0.020  1.346
 74S  C26  C32  aromatic  1.392  0.020  1.392
 74S  C26  C25  aromatic  1.409  0.020  1.409
 74S  C26  C27  aromatic  1.440  0.020  1.440
 74S  C28  C27  aromatic  1.409  0.020  1.409
 74S  C28  C36  aromatic  1.392  0.020  1.392
 74S  C28  N24  aromatic  1.376  0.020  1.376
 74S  C32  C31  aromatic  1.385  0.020  1.385
 74S  C31  C30  aromatic  1.400  0.020  1.400
 74S  C30  C29  aromatic  1.385  0.020  1.385
 74S  C29  C25  aromatic  1.392  0.020  1.392
 74S  C25  N24  aromatic  1.375  0.020  1.375
 74S  C27  C33  aromatic  1.393  0.020  1.393
 74S  C33  C34  aromatic  1.384  0.020  1.384
 74S  C34  C35  aromatic  1.400  0.020  1.400
 74S  C35  C36  aromatic  1.385  0.020  1.385
 74S  N24  C23  single    1.442  0.020  1.442
 74S  N20  N19  aromatic  1.285  0.020  1.285
 74S  N19  N18  aromatic  1.323  0.020  1.323
 74S  N18  C07  single    1.450  0.020  1.450
 74S  C07  C08  single    1.533  0.020  1.533
 74S  C07  C06  single    1.532  0.020  1.532
 74S  C08  C01  single    1.521  0.020  1.521
 74S  C06  C04  single    1.524  0.020  1.524
 74S  C04  C03  single    1.533  0.020  1.533
 74S  C04  N05  single    1.523  0.020  1.523
 74S  C03  C02  single    1.543  0.020  1.543
 74S  C02  C01  single    1.532  0.020  1.532
 74S  C01  N05  single    1.518  0.020  1.518
 74S  N05  C72  single    1.493  0.020  1.493
 74S  C11  C12  single    1.506  0.020  1.506
 74S  C10  H1   single    0.970  0.020  1.090
 74S  C10  H2   single    0.970  0.020  1.090
 74S  C13  H3   single    0.930  0.020  1.080
 74S  C15  H4   single    0.930  0.020  1.080
 74S  C17  H5   single    0.930  0.020  1.080
 74S  C22  H6   single    0.930  0.020  1.080
 74S  C32  H7   single    0.930  0.020  1.080
 74S  C31  H8   single    0.930  0.020  1.080
 74S  C30  H9   single    0.930  0.020  1.080
 74S  C29  H10  single    0.930  0.020  1.080
 74S  C33  H11  single    0.930  0.020  1.080
 74S  C34  H12  single    0.930  0.020  1.080
 74S  C35  H13  single    0.930  0.020  1.080
 74S  C36  H14  single    0.930  0.020  1.080
 74S  C23  H15  single    0.970  0.020  1.090
 74S  C23  H16  single    0.970  0.020  1.090
 74S  C07  H17  single    0.970  0.020  1.090
 74S  C08  H18  single    0.970  0.020  1.090
 74S  C08  H19  single    0.970  0.020  1.090
 74S  C06  H20  single    0.970  0.020  1.090
 74S  C06  H21  single    0.970  0.020  1.090
 74S  C04  H22  single    0.970  0.020  1.090
 74S  C03  H23  single    0.970  0.020  1.090
 74S  C02  H24  single    0.970  0.020  1.090
 74S  C02  H25  single    0.970  0.020  1.090
 74S  C01  H26  single    0.970  0.020  1.090
 74S  C72  H27  single    0.970  0.020  1.090
 74S  C72  H28  single    0.970  0.020  1.090
 74S  C72  H29  single    0.970  0.020  1.090
 74S  C11  H30  single    0.970  0.020  1.090
 74S  C11  H31  single    0.970  0.020  1.090
 74S  C14  H32  single    0.930  0.020  1.080
 74S  C16  H33  single    0.930  0.020  1.080
 74S  C03  H34  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 74S  H2   C10  H1   106.77  3.000
 74S  H2   C10  C11  108.74  3.000
 74S  H1   C10  C11  110.96  3.000
 74S  H2   C10  N05  108.90  3.000
 74S  H1   C10  N05  106.41  3.000
 74S  C11  C10  N05  114.76  3.000
 74S  H3   C13  C14  119.54  3.000
 74S  H3   C13  C12  119.77  3.000
 74S  C14  C13  C12  120.68  3.000
 74S  H4   C15  C16  120.16  3.000
 74S  H4   C15  C14  120.13  3.000
 74S  C16  C15  C14  119.71  3.000
 74S  H5   C17  C16  119.76  3.000
 74S  H5   C17  C12  119.66  3.000
 74S  C16  C17  C12  120.58  3.000
 74S  N20  C21  C23  122.71  3.000
 74S  N20  C21  C22  107.79  3.000
 74S  C23  C21  C22  129.49  3.000
 74S  H6   C22  N18  124.02  3.000
 74S  H6   C22  C21  131.81  3.000
 74S  N18  C22  C21  104.18  3.000
 74S  C27  C26  C25  106.43  3.000
 74S  C27  C26  C32  133.76  3.000
 74S  C25  C26  C32  119.81  3.000
 74S  N24  C28  C36  129.52  3.000
 74S  N24  C28  C27  109.01  3.000
 74S  C36  C28  C27  121.47  3.000
 74S  H7   C32  C31  120.56  3.000
 74S  H7   C32  C26  120.53  3.000
 74S  C31  C32  C26  118.91  3.000
 74S  H8   C31  C30  119.49  3.000
 74S  H8   C31  C32  119.90  3.000
 74S  C30  C31  C32  120.61  3.000
 74S  H9   C30  C29  119.08  3.000
 74S  H9   C30  C31  119.38  3.000
 74S  C29  C30  C31  121.54  3.000
 74S  H10  C29  C25  121.99  3.000
 74S  H10  C29  C30  120.44  3.000
 74S  C25  C29  C30  117.57  3.000
 74S  N24  C25  C29  129.34  3.000
 74S  N24  C25  C26  109.10  3.000
 74S  C29  C25  C26  121.56  3.000
 74S  C33  C27  C28  119.88  3.000
 74S  C33  C27  C26  133.62  3.000
 74S  C28  C27  C26  106.50  3.000
 74S  H11  C33  C34  120.55  3.000
 74S  H11  C33  C27  120.55  3.000
 74S  C34  C33  C27  118.90  3.000
 74S  H12  C34  C35  119.46  3.000
 74S  H12  C34  C33  119.98  3.000
 74S  C35  C34  C33  120.55  3.000
 74S  H13  C35  C36  119.07  3.000
 74S  H13  C35  C34  119.30  3.000
 74S  C36  C35  C34  121.63  3.000
 74S  H14  C36  C35  120.56  3.000
 74S  H14  C36  C28  121.87  3.000
 74S  C35  C36  C28  117.57  3.000
 74S  C23  N24  C25  124.99  3.000
 74S  C23  N24  C28  125.82  3.000
 74S  C25  N24  C28  108.93  3.000
 74S  H16  C23  H15  106.09  3.000
 74S  H16  C23  N24  109.05  3.000
 74S  H15  C23  N24  108.46  3.000
 74S  H16  C23  C21  110.11  3.000
 74S  H15  C23  C21  110.37  3.000
 74S  N24  C23  C21  112.55  3.000
 74S  N19  N20  C21  109.23  3.000
 74S  N18  N19  N20  108.13  3.000
 74S  C07  N18  N19  120.22  3.000
 74S  C07  N18  C22  128.97  3.000
 74S  N19  N18  C22  110.66  3.000
 74S  H17  C07  C06  108.38  3.000
 74S  H17  C07  C08  108.43  3.000
 74S  C06  C07  C08  112.85  3.000
 74S  H17  C07  N18  104.63  3.000
 74S  C06  C07  N18  111.58  3.000
 74S  C08  C07  N18  110.56  3.000
 74S  H19  C08  H18  105.68  3.000
 74S  H19  C08  C01  107.45  3.000
 74S  H18  C08  C01  111.23  3.000
 74S  H19  C08  C07  109.44  3.000
 74S  H18  C08  C07  111.67  3.000
 74S  C01  C08  C07  111.12  3.000
 74S  H21  C06  H20  105.68  3.000
 74S  H21  C06  C04  111.46  3.000
 74S  H20  C06  C04  107.02  3.000
 74S  H21  C06  C07  112.19  3.000
 74S  H20  C06  C07  109.41  3.000
 74S  C04  C06  C07  110.80  3.000
 74S  H22  C04  N05  108.26  3.000
 74S  H22  C04  C03  113.78  3.000
 74S  N05  C04  C03  102.42  3.000
 74S  H22  C04  C06  110.48  3.000
 74S  N05  C04  C06  110.53  3.000
 74S  C03  C04  C06  111.05  3.000
 74S  H34  C03  H23  106.40  3.000
 74S  H34  C03  C02  111.79  3.000
 74S  H23  C03  C02  112.32  3.000
 74S  H34  C03  C04  111.38  3.000
 74S  H23  C03  C04  110.10  3.000
 74S  C02  C03  C04  104.95  3.000
 74S  H25  C02  H24  106.72  3.000
 74S  H25  C02  C01  110.97  3.000
 74S  H24  C02  C01  110.08  3.000
 74S  H25  C02  C03  111.65  3.000
 74S  H24  C02  C03  112.46  3.000
 74S  C01  C02  C03  105.02  3.000
 74S  H26  C01  N05  108.83  3.000
 74S  H26  C01  C02  113.10  3.000
 74S  N05  C01  C02  102.42  3.000
 74S  H26  C01  C08  110.58  3.000
 74S  N05  C01  C08  109.76  3.000
 74S  C02  C01  C08  111.79  3.000
 74S  C72  N05  C01  110.43  3.000
 74S  C72  N05  C04  109.90  3.000
 74S  C01  N05  C04  100.36  3.000
 74S  C72  N05  C10  107.60  3.000
 74S  C01  N05  C10  115.26  3.000
 74S  C04  N05  C10  113.16  3.000
 74S  H29  C72  H28  108.95  3.000
 74S  H29  C72  H27  109.85  3.000
 74S  H28  C72  H27  108.71  3.000
 74S  H29  C72  N05  108.65  3.000
 74S  H28  C72  N05  111.21  3.000
 74S  H27  C72  N05  109.46  3.000
 74S  H31  C11  H30  107.15  3.000
 74S  H31  C11  C12  109.78  3.000
 74S  H30  C11  C12  109.75  3.000
 74S  H31  C11  C10  111.30  3.000
 74S  H30  C11  C10  110.62  3.000
 74S  C12  C11  C10  108.24  3.000
 74S  C11  C12  C17  120.62  3.000
 74S  C11  C12  C13  120.44  3.000
 74S  C17  C12  C13  118.90  3.000
 74S  H32  C14  C15  120.15  3.000
 74S  H32  C14  C13  119.84  3.000
 74S  C15  C14  C13  120.01  3.000
 74S  H33  C16  C17  119.81  3.000
 74S  H33  C16  C15  120.07  3.000
 74S  C17  C16  C15  120.12  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 74S  CONST_01  C16  C17  C12  C13     0.00   0.0  0
 74S  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 74S  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 74S  CONST_04  C12  C17  C16  C15     0.00   0.0  0
 74S  CONST_05  C14  C13  C12  C17     0.00   0.0  0
 74S  CONST_06  C14  C15  C16  C17     0.00   0.0  0
 74S  CONST_07  N19  N18  C22  C21     0.00   0.0  0
 74S  CONST_08  N18  N19  N20  C21     0.00   0.0  0
 74S  CONST_09  N19  N20  C21  C22     0.00   0.0  0
 74S  CONST_10  N20  N19  N18  C22     0.00   0.0  0
 74S  CONST_11  C30  C31  C32  C26     0.00   0.0  0
 74S  CONST_12  C30  C29  C25  C26     0.00   0.0  0
 74S  CONST_13  C28  N24  C25  C26     0.00   0.0  0
 74S  CONST_14  C36  C28  C27  C26   180.00   0.0  0
 74S  CONST_15  N24  C28  C27  C26     0.00   0.0  0
 74S  CONST_16  C34  C33  C27  C26   180.00   0.0  0
 74S  CONST_17  C32  C26  C27  C28   180.00   0.0  0
 74S  CONST_18  C25  C26  C27  C28     0.00   0.0  0
 74S  CONST_19  C34  C33  C27  C28     0.00   0.0  0
 74S  CONST_20  C34  C35  C36  C28     0.00   0.0  0
 74S  CONST_21  C29  C25  N24  C28   180.00   0.0  0
 74S  CONST_22  C29  C25  C26  C32     0.00   0.0  0
 74S  CONST_23  N24  C25  C26  C32   180.00   0.0  0
 74S  CONST_24  C33  C27  C26  C32     0.00   0.0  0
 74S  CONST_25  C29  C30  C31  C32     0.00   0.0  0
 74S  CONST_26  C25  C26  C32  C31     0.00   0.0  0
 74S  CONST_27  C27  C26  C32  C31   180.00   0.0  0
 74S  CONST_28  C25  C29  C30  C31     0.00   0.0  0
 74S  CONST_29  N24  C25  C29  C30   180.00   0.0  0
 74S  CONST_30  C27  C26  C25  C29   180.00   0.0  0
 74S  CONST_31  C33  C27  C26  C25   180.00   0.0  0
 74S  CONST_32  C27  C28  N24  C25     0.00   0.0  0
 74S  CONST_33  C36  C28  N24  C25   180.00   0.0  0
 74S  CONST_34  N24  C25  C26  C27     0.00   0.0  0
 74S  CONST_35  C35  C36  C28  C27     0.00   0.0  0
 74S  CONST_36  C35  C34  C33  C27     0.00   0.0  0
 74S  CONST_37  C36  C28  C27  C33     0.00   0.0  0
 74S  CONST_38  N24  C28  C27  C33   180.00   0.0  0
 74S  CONST_39  C36  C35  C34  C33     0.00   0.0  0
 74S  CONST_40  N24  C28  C36  C35   180.00   0.0  0
 74S  CONST_41  N18  C22  C21  N20     0.00   0.0  0
 74S  CONST_42  C07  N18  C22  C21   180.00   0.0  0
 74S  CONST_43  C07  N18  N19  N20   180.00   0.0  0
 74S  CONST_44  C23  N24  C25  C26   180.00   0.0  0
 74S  CONST_45  C23  N24  C25  C29     0.00   0.0  0
 74S  CONST_46  C23  N24  C28  C27   180.00   0.0  0
 74S  CONST_47  C23  N24  C28  C36     0.00   0.0  0
 74S  CONST_48  N18  C22  C21  C23   180.00   0.0  0
 74S  CONST_49  N19  N20  C21  C23   180.00   0.0  0
 74S  CONST_50  C14  C13  C12  C11   180.00   0.0  0
 74S  CONST_51  C16  C17  C12  C11   180.00   0.0  0
 74S  CONST_52  H5   C17  C12  C13   180.00   0.0  0
 74S  CONST_53  H4   C15  C14  C13   180.00   0.0  0
 74S  CONST_54  H3   C13  C14  C15   180.00   0.0  0
 74S  CONST_55  H8   C31  C32  C26   180.00   0.0  0
 74S  CONST_56  H10  C29  C25  C26   180.00   0.0  0
 74S  CONST_57  H11  C33  C27  C26     0.00   0.0  0
 74S  CONST_58  H13  C35  C36  C28   180.00   0.0  0
 74S  CONST_59  H9   C30  C31  C32   180.00   0.0  0
 74S  CONST_60  H7   C32  C31  C30   180.00   0.0  0
 74S  CONST_61  H14  C36  C28  C27   180.00   0.0  0
 74S  CONST_62  H12  C34  C33  C27   180.00   0.0  0
 74S  CONST_63  H6   C22  C21  N20   180.00   0.0  0
 74S  CONST_64  H32  C14  C13  C12   180.00   0.0  0
 74S  CONST_65  H33  C16  C17  C12   180.00   0.0  0
 74S  Var_01    C01  C02  C03  C04     0.38  30.0  3
 74S  Var_02    C28  N24  C23  C21    92.26  30.0  2
 74S  Var_03    N24  C23  C21  C22   110.74  30.0  2
 74S  Var_04    C13  C12  C11  C10    84.11  30.0  2
 74S  Var_05    C12  C11  C10  N05  -173.55  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 74S  chir_01  C07  N18  C08  C06  positiv
 74S  chir_02  C04  N05  C06  C03  positiv
 74S  chir_03  C01  N05  C02  C08  positiv
 74S  chir_04  N05  C04  C01  C72  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 74S  plan-1  C21  0.020
 74S  plan-1  C22  0.020
 74S  plan-1  C23  0.020
 74S  plan-1  N20  0.020
 74S  plan-1  N19  0.020
 74S  plan-1  N18  0.020
 74S  plan-1  C07  0.020
 74S  plan-1  H6   0.020
 74S  plan-2  C13  0.020
 74S  plan-2  C15  0.020
 74S  plan-2  C17  0.020
 74S  plan-2  C11  0.020
 74S  plan-2  C12  0.020
 74S  plan-2  C14  0.020
 74S  plan-2  C16  0.020
 74S  plan-2  H3   0.020
 74S  plan-2  H4   0.020
 74S  plan-2  H5   0.020
 74S  plan-2  H32  0.020
 74S  plan-2  H33  0.020
 74S  plan-3  C26  0.020
 74S  plan-3  C28  0.020
 74S  plan-3  C32  0.020
 74S  plan-3  C31  0.020
 74S  plan-3  C30  0.020
 74S  plan-3  C29  0.020
 74S  plan-3  C25  0.020
 74S  plan-3  C27  0.020
 74S  plan-3  C33  0.020
 74S  plan-3  C34  0.020
 74S  plan-3  C35  0.020
 74S  plan-3  C36  0.020
 74S  plan-3  N24  0.020
 74S  plan-3  C23  0.020
 74S  plan-3  H8   0.020
 74S  plan-3  H9   0.020
 74S  plan-3  H10  0.020
 74S  plan-3  H11  0.020
 74S  plan-3  H12  0.020
 74S  plan-3  H13  0.020
 74S  plan-3  H14  0.020
 74S  plan-3  H7   0.020

